(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one

C22H21FN2O2S — CID 46250924

IUPAC(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)N1CCCCC1
InChIInChI=1S/C22H21FN2O2S/c23-17-9-3-2-8-16(17)14-20-22(27)25(18-10-4-5-11-19(18)28-20)15-21(26)24-12-6-1-7-13-24/h2-5,8-11,14H,1,6-7,12-13,15H2/b20-14-
InChIKeyFRXZFSBBCXIUHR-ZHZULCJRSA-N
MW396.49 g/mol
LogP4.32
Rot. Bonds3

About (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one

(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one (PubChem CID 46250924) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one
PubChem CID46250924
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)N1CCCCC1
InChIInChI=1S/C22H21FN2O2S/c23-17-9-3-2-8-16(17)14-20-22(27)25(18-10-4-5-11-19(18)28-20)15-21(26)24-12-6-1-7-13-24/h2-5,8-11,14H,1,6-7,12-13,15H2/b20-14-
InChIKeyFRXZFSBBCXIUHR-ZHZULCJRSA-N
XLogP4.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one (CID 46250924) is (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one is O=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)N1CCCCC1.
What is the InChIKey of (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one?
The InChIKey is FRXZFSBBCXIUHR-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c23-17-9-3-2-8-16(17)14-20-22(27)25(18-10-4-5-11-19(18)28-20)15-21(26)24-12-6-1-7-13-24/h2-5,8-11,14H,1,6-7,12-13,15H2/b20-14-.
What are the key properties of (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one?
(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one has a molecular weight of 396.49 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 46250924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).